1-(3,7-Dimethyl-2-oxo-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-6-yl)-3-oxobutyl acetate
CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(C(=O)O2)C
InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,11,14-16H,6-8H2,1-4H3
XXKCCBFCBFYRGB-UHFFFAOYSA-N
CSID:249070, http://www.chemspider.com/Chemical-Structure.249070.html (accessed 09:08, Apr 19, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 412.36 (Adapted Stein & Brown method) Melting Pt (deg C): 144.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-007 (Modified Grain method) Subcooled liquid VP: 4.15E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 465.9 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.238E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -7.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9559 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7756 (weeks ) Biowin4 (Primary Survey Model) : 3.8385 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6957 Biowin6 (MITI Non-Linear Model): 0.4354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1740 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000553 Pa (4.15E-006 mm Hg) Log Koa (Koawin est ): 9.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00542 Octanol/air (Koa) model: 0.000254 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.164 Mackay model : 0.303 Octanol/air (Koa) model: 0.0199 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.0833 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.155 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.233 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 169.7 Log Koc: 2.230 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.537 (BCF = 3.442) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 9.64E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.067E+006 hours (4.444E+004 days) Half-Life from Model Lake : 1.164E+007 hours (4.848E+005 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0173 0.501 1000 Water 30.2 360 1000 Soil 69.7 720 1000 Sediment 0.0764 3.24e+003 0 Persistence Time: 557 hr
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